3,4-dibromo-1-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]pyrrole-2,5-dione

C11H6Br2F3N3O2 — CID 58230282

IUPAC3,4-dibromo-1-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]pyrrole-2,5-dione
SMILESCN(c1cc(C(F)(F)F)ccn1)N1C(=O)C(Br)=C(Br)C1=O
InChIInChI=1S/C11H6Br2F3N3O2/c1-18(19-9(20)7(12)8(13)10(19)21)6-4-5(2-3-17-6)11(14,15)16/h2-4H,1H3
InChIKeyRNYIECLRMOSYMD-UHFFFAOYSA-N
MW428.99 g/mol
LogP2.82
Rot. Bonds2

About 3,4-dibromo-1-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]pyrrole-2,5-dione

3,4-dibromo-1-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]pyrrole-2,5-dione (PubChem CID 58230282) has the molecular formula C11H6Br2F3N3O2 and a molecular weight of 428.99 g/mol. Its IUPAC name is 3,4-dibromo-1-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]pyrrole-2,5-dione.

Molecular Properties

Compound Name3,4-dibromo-1-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]pyrrole-2,5-dione
PubChem CID58230282
Molecular FormulaC11H6Br2F3N3O2
Molecular Weight428.99 g/mol
Exact Mass426.88
IUPAC Name3,4-dibromo-1-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]pyrrole-2,5-dione
SMILESCN(c1cc(C(F)(F)F)ccn1)N1C(=O)C(Br)=C(Br)C1=O
InChIInChI=1S/C11H6Br2F3N3O2/c1-18(19-9(20)7(12)8(13)10(19)21)6-4-5(2-3-17-6)11(14,15)16/h2-4H,1H3
InChIKeyRNYIECLRMOSYMD-UHFFFAOYSA-N
XLogP2.82
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.99
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dibromo-1-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]pyrrole-2,5-dione?
The IUPAC name of 3,4-dibromo-1-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]pyrrole-2,5-dione (CID 58230282) is 3,4-dibromo-1-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]pyrrole-2,5-dione.
What is the SMILES notation for 3,4-dibromo-1-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]pyrrole-2,5-dione?
The canonical SMILES for 3,4-dibromo-1-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]pyrrole-2,5-dione is CN(c1cc(C(F)(F)F)ccn1)N1C(=O)C(Br)=C(Br)C1=O.
What is the InChIKey of 3,4-dibromo-1-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]pyrrole-2,5-dione?
The InChIKey is RNYIECLRMOSYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Br2F3N3O2/c1-18(19-9(20)7(12)8(13)10(19)21)6-4-5(2-3-17-6)11(14,15)16/h2-4H,1H3.
What are the key properties of 3,4-dibromo-1-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]pyrrole-2,5-dione?
3,4-dibromo-1-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]pyrrole-2,5-dione has a molecular weight of 428.99 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-1-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]pyrrole-2,5-dione is sourced from PubChem (CID 58230282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).